ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate

C10H10F2O2 — CID 135040910

IUPACethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
SMILESCCOC(=O)C1C2C=C(F)C(F)=CC21
InChIInChI=1S/C10H10F2O2/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h3-6,9H,2H2,1H3
InChIKeyLBFSDXMUQRJPSM-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.13
Rot. Bonds2

About ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate

ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate (PubChem CID 135040910) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
PubChem CID135040910
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Nameethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
SMILESCCOC(=O)C1C2C=C(F)C(F)=CC21
InChIInChI=1S/C10H10F2O2/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h3-6,9H,2H2,1H3
InChIKeyLBFSDXMUQRJPSM-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate?
The IUPAC name of ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate (CID 135040910) is ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate is CCOC(=O)C1C2C=C(F)C(F)=CC21.
What is the InChIKey of ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate?
The InChIKey is LBFSDXMUQRJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-2-14-10(13)9-5-3-7(11)8(12)4-6(5)9/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate?
ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate has a molecular weight of 200.18 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate is sourced from PubChem (CID 135040910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).